REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qnu_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.689 174.700 -0.018 0.000 0.000 201 T CA 0.000 62.094 62.100 -0.011 0.000 0.000 201 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 202 P HA 0.376 nan 4.420 nan 0.000 0.274 202 P C -0.816 176.460 177.300 -0.039 0.000 1.231 202 P CA -0.322 62.764 63.100 -0.025 0.000 0.790 202 P CB 0.626 32.315 31.700 -0.018 0.000 0.951 203 D N 0.575 120.948 120.400 -0.045 0.000 2.423 203 D HA 0.012 4.638 4.640 -0.023 0.000 0.238 203 D C 0.912 177.171 176.300 -0.068 0.000 1.142 203 D CA -0.147 53.815 54.000 -0.064 0.000 0.884 203 D CB 0.712 41.476 40.800 -0.060 0.000 1.199 203 D HN 0.375 nan 8.370 nan 0.000 0.438 204 c N 1.937 120.479 118.600 -0.096 0.000 2.370 204 c HA 0.367 4.923 4.570 -0.023 0.000 0.348 204 c C 0.001 174.028 174.090 -0.104 0.000 1.477 204 c CA 0.394 56.665 56.329 -0.098 0.000 2.302 204 c CB 0.032 42.466 42.510 -0.127 0.000 2.220 204 c HN 0.521 nan 8.230 nan 0.000 0.625 205 V N -0.289 119.541 119.914 -0.139 0.000 2.971 205 V HA 0.720 4.827 4.120 -0.023 0.000 0.309 205 V C -0.882 175.126 176.094 -0.142 0.000 1.130 205 V CA -0.094 62.128 62.300 -0.131 0.000 0.964 205 V CB 1.195 32.930 31.823 -0.147 0.000 1.029 205 V HN 0.325 nan 8.190 nan 0.000 0.427 206 T N 2.000 116.487 114.554 -0.111 0.000 2.886 206 T HA 0.961 5.297 4.350 -0.023 0.000 0.292 206 T C 0.102 174.749 174.700 -0.087 0.000 1.012 206 T CA 0.186 62.224 62.100 -0.104 0.000 0.982 206 T CB 1.370 70.191 68.868 -0.079 0.000 1.018 206 T HN 1.830 nan 8.240 nan 0.000 0.451 207 G N 2.059 110.808 108.800 -0.085 0.000 2.327 207 G HA2 0.327 4.273 3.960 -0.023 0.000 0.291 207 G HA3 0.327 4.273 3.960 -0.023 0.000 0.291 207 G C -1.920 172.945 174.900 -0.057 0.000 1.290 207 G CA -0.938 44.124 45.100 -0.064 0.000 0.857 207 G HN 0.572 nan 8.290 nan 0.000 0.520 208 K N -0.110 120.266 120.400 -0.040 0.000 2.118 208 K HA 0.531 4.837 4.320 -0.023 0.000 0.264 208 K C 0.014 176.591 176.600 -0.039 0.000 1.000 208 K CA -0.581 55.692 56.287 -0.023 0.000 0.929 208 K CB 2.299 34.795 32.500 -0.006 0.000 1.021 208 K HN 0.284 nan 8.250 nan 0.000 0.463 209 V N 2.797 122.699 119.914 -0.020 0.000 2.446 209 V HA -0.040 4.066 4.120 -0.023 0.000 0.276 209 V C 1.792 177.865 176.094 -0.035 0.000 1.030 209 V CA 0.367 62.644 62.300 -0.039 0.000 1.033 209 V CB 0.603 32.434 31.823 0.014 0.000 0.993 209 V HN 0.856 nan 8.190 nan 0.000 0.477 210 E N 4.418 124.560 120.200 -0.096 0.000 2.051 210 E HA -0.030 4.306 4.350 -0.023 0.000 0.189 210 E C -0.028 176.611 176.600 0.064 0.000 0.979 210 E CA 0.997 57.374 56.400 -0.039 0.000 0.803 210 E CB 0.354 30.002 29.700 -0.087 0.000 0.761 210 E HN 0.822 nan 8.360 nan 0.000 0.451 211 Y N -2.107 118.186 120.300 -0.012 0.000 2.677 211 Y HA 0.479 5.015 4.550 -0.024 0.000 0.334 211 Y C -0.999 174.870 175.900 -0.052 0.000 1.196 211 Y CA -0.962 57.126 58.100 -0.021 0.000 1.059 211 Y CB 0.849 39.293 38.460 -0.027 0.000 1.315 211 Y HN -0.120 nan 8.280 nan 0.000 0.455 212 T N -0.502 114.147 114.554 0.158 0.000 2.906 212 T HA 0.722 5.059 4.350 -0.023 0.000 0.295 212 T C -1.456 173.168 174.700 -0.127 0.000 1.075 212 T CA -0.987 61.042 62.100 -0.118 0.000 1.005 212 T CB 2.502 71.261 68.868 -0.182 0.000 1.136 212 T HN 0.949 nan 8.240 nan 0.000 0.498 213 K N 0.918 121.058 120.400 -0.432 0.000 2.513 213 K HA 0.415 4.721 4.320 -0.023 0.000 0.251 213 K C -2.042 174.377 176.600 -0.300 0.000 0.939 213 K CA -0.879 55.273 56.287 -0.225 0.000 0.793 213 K CB 2.246 34.718 32.500 -0.048 0.000 1.241 213 K HN 0.763 nan 8.250 nan 0.000 0.431 214 Y N 3.931 124.170 120.300 -0.102 0.000 2.327 214 Y HA 0.311 4.843 4.550 -0.030 0.000 0.336 214 Y C -0.360 175.555 175.900 0.024 0.000 1.035 214 Y CA -0.129 58.020 58.100 0.081 0.000 1.165 214 Y CB 0.792 39.335 38.460 0.139 0.000 1.181 214 Y HN 0.587 nan 8.280 nan 0.000 0.494 215 N N 3.776 122.326 118.700 -0.250 0.000 2.482 215 N HA 0.036 4.763 4.740 -0.023 0.000 0.279 215 N C 0.305 175.774 175.510 -0.067 0.000 1.182 215 N CA -0.287 52.689 53.050 -0.123 0.000 0.969 215 N CB 1.254 39.650 38.487 -0.152 0.000 1.201 215 N HN 0.819 nan 8.380 nan 0.000 0.523 216 D N -0.214 120.188 120.400 0.003 0.000 2.218 216 D HA -0.159 4.468 4.640 -0.023 0.000 0.204 216 D C 0.367 176.687 176.300 0.033 0.000 0.976 216 D CA 1.084 55.112 54.000 0.048 0.000 0.853 216 D CB 0.113 40.930 40.800 0.029 0.000 0.939 216 D HN 0.568 nan 8.370 nan 0.000 0.481 217 D N -1.211 119.174 120.400 -0.025 0.000 2.325 217 D HA -0.015 4.611 4.640 -0.023 0.000 0.225 217 D C -0.005 176.293 176.300 -0.003 0.000 1.096 217 D CA 0.070 54.066 54.000 -0.006 0.000 0.844 217 D CB -0.151 40.628 40.800 -0.035 0.000 0.925 217 D HN 0.113 nan 8.370 nan 0.000 0.513 218 D N -0.376 119.962 120.400 -0.104 0.000 3.077 218 D HA -0.153 4.473 4.640 -0.023 0.000 0.212 218 D C 0.064 176.156 176.300 -0.346 0.000 1.125 218 D CA 1.406 55.249 54.000 -0.260 0.000 0.970 218 D CB -1.960 38.915 40.800 0.125 0.000 1.110 218 D HN 0.569 nan 8.370 nan 0.000 0.419 219 T N -2.302 112.110 114.554 -0.236 0.000 2.824 219 T HA 0.601 4.937 4.350 -0.023 0.000 0.277 219 T C -0.133 174.509 174.700 -0.097 0.000 0.975 219 T CA -0.724 61.334 62.100 -0.071 0.000 0.966 219 T CB 1.907 70.803 68.868 0.047 0.000 1.054 219 T HN 0.038 nan 8.240 nan 0.000 0.533 220 F N 0.209 120.088 119.950 -0.118 0.000 2.529 220 F HA 0.548 5.067 4.527 -0.014 0.000 0.320 220 F C -0.263 175.592 175.800 0.092 0.000 1.118 220 F CA -0.538 57.419 58.000 -0.072 0.000 0.915 220 F CB 2.201 41.171 39.000 -0.050 0.000 1.161 220 F HN 0.723 nan 8.300 nan 0.000 0.445 221 T N 5.058 119.506 114.554 -0.177 0.000 2.859 221 T HA 0.636 4.972 4.350 -0.023 0.000 0.281 221 T C -1.337 173.269 174.700 -0.157 0.000 1.005 221 T CA -0.543 61.542 62.100 -0.024 0.000 1.025 221 T CB 1.700 70.577 68.868 0.015 0.000 0.977 221 T HN 0.463 nan 8.240 nan 0.000 0.458 222 V N 2.895 122.798 119.914 -0.018 0.000 2.789 222 V HA 0.763 4.870 4.120 -0.023 0.000 0.311 222 V C -1.310 174.627 176.094 -0.263 0.000 1.073 222 V CA -0.958 61.264 62.300 -0.129 0.000 0.921 222 V CB 2.144 33.976 31.823 0.016 0.000 1.009 222 V HN 0.772 nan 8.190 nan 0.000 0.426 223 K N 4.903 124.996 120.400 -0.512 0.000 2.367 223 K HA 0.734 5.040 4.320 -0.023 0.000 0.263 223 K C -1.771 174.610 176.600 -0.364 0.000 1.000 223 K CA -0.288 55.655 56.287 -0.573 0.000 0.891 223 K CB 1.514 33.276 32.500 -1.231 0.000 1.117 223 K HN 0.484 nan 8.250 nan 0.000 0.443 224 V N 4.528 124.290 119.914 -0.253 0.000 2.588 224 V HA 0.688 4.794 4.120 -0.023 0.000 0.304 224 V C 0.824 176.829 176.094 -0.149 0.000 1.042 224 V CA 0.068 62.255 62.300 -0.189 0.000 0.877 224 V CB 0.925 32.625 31.823 -0.205 0.000 0.996 224 V HN 1.048 nan 8.190 nan 0.000 0.425 225 G N 4.691 113.425 108.800 -0.109 0.000 2.591 225 G HA2 -0.289 3.657 3.960 -0.023 0.000 0.298 225 G HA3 -0.289 3.657 3.960 -0.023 0.000 0.298 225 G C 0.376 175.236 174.900 -0.068 0.000 1.195 225 G CA 0.672 45.724 45.100 -0.079 0.000 0.989 225 G HN 1.057 nan 8.290 nan 0.000 0.551 226 D N 0.784 121.150 120.400 -0.056 0.000 2.424 226 D HA 0.257 4.883 4.640 -0.023 0.000 0.220 226 D C 0.361 176.639 176.300 -0.037 0.000 1.150 226 D CA 0.259 54.238 54.000 -0.035 0.000 0.831 226 D CB 0.279 41.068 40.800 -0.019 0.000 0.981 226 D HN 0.365 nan 8.370 nan 0.000 0.500 227 K N 0.713 121.072 120.400 -0.069 0.000 2.324 227 K HA 0.367 4.673 4.320 -0.023 0.000 0.253 227 K C -0.708 175.836 176.600 -0.094 0.000 0.932 227 K CA -0.509 55.738 56.287 -0.067 0.000 0.799 227 K CB 2.706 35.154 32.500 -0.088 0.000 1.154 227 K HN 0.080 nan 8.250 nan 0.000 0.425 228 E N 3.788 123.962 120.200 -0.043 0.000 2.113 228 E HA 0.374 4.711 4.350 -0.023 0.000 0.273 228 E C -1.028 175.588 176.600 0.026 0.000 0.924 228 E CA -0.407 55.974 56.400 -0.032 0.000 0.764 228 E CB 0.705 30.430 29.700 0.041 0.000 1.104 228 E HN 0.374 nan 8.360 nan 0.000 0.406 229 L N 4.281 125.526 121.223 0.037 0.000 2.333 229 L HA 0.633 4.959 4.340 -0.023 0.000 0.263 229 L C -0.555 176.526 176.870 0.352 0.000 1.014 229 L CA -1.243 53.686 54.840 0.148 0.000 0.820 229 L CB 1.287 43.358 42.059 0.020 0.000 1.352 229 L HN 0.500 nan 8.230 nan 0.000 0.421 230 F N -1.116 118.977 119.950 0.238 0.000 2.593 230 F HA 0.877 5.389 4.527 -0.026 0.000 0.320 230 F C -0.484 175.229 175.800 -0.146 0.000 1.060 230 F CA -0.672 57.398 58.000 0.118 0.000 0.940 230 F CB 2.061 41.075 39.000 0.023 0.000 1.268 230 F HN 0.348 nan 8.300 nan 0.000 0.475 231 T N 1.022 115.413 114.554 -0.271 0.000 2.909 231 T HA 0.316 4.653 4.350 -0.023 0.000 0.299 231 T C -0.336 174.330 174.700 -0.058 0.000 1.073 231 T CA -0.597 61.136 62.100 -0.612 0.000 0.999 231 T CB 1.035 69.265 68.868 -1.062 0.000 1.098 231 T HN 0.893 nan 8.240 nan 0.000 0.477 232 N N 2.434 121.113 118.700 -0.036 0.000 2.230 232 N HA 0.094 4.820 4.740 -0.023 0.000 0.202 232 N C -0.128 175.461 175.510 0.133 0.000 1.119 232 N CA -0.378 52.748 53.050 0.125 0.000 0.851 232 N CB 0.199 38.785 38.487 0.165 0.000 0.990 232 N HN 0.253 nan 8.380 nan 0.000 0.497 233 R N 0.562 121.082 120.500 0.033 0.000 2.210 233 R HA 0.093 4.420 4.340 -0.023 0.000 0.338 233 R C 0.167 176.568 176.300 0.169 0.000 1.062 233 R CA -0.523 55.628 56.100 0.085 0.000 0.902 233 R CB -0.132 30.169 30.300 0.001 0.000 1.050 233 R HN 0.227 nan 8.270 nan 0.000 0.461 234 W N 2.279 123.552 121.300 -0.044 0.000 2.338 234 W HA -0.147 4.513 4.660 -0.001 0.000 0.304 234 W C 1.525 178.006 176.519 -0.064 0.000 1.212 234 W CA 0.983 58.301 57.345 -0.044 0.000 1.264 234 W CB -0.339 29.112 29.460 -0.015 0.000 1.142 234 W HN 0.542 nan 8.180 nan 0.000 0.512 235 N N 0.059 118.869 118.700 0.183 0.000 2.149 235 N HA -0.159 4.567 4.740 -0.023 0.000 0.188 235 N C 1.760 177.284 175.510 0.024 0.000 1.019 235 N CA 1.437 54.537 53.050 0.085 0.000 0.857 235 N CB -1.002 37.530 38.487 0.074 0.000 0.997 235 N HN 0.221 nan 8.380 nan 0.000 0.426 236 L N 1.224 122.465 121.223 0.030 0.000 2.362 236 L HA -0.130 4.197 4.340 -0.023 0.000 0.219 236 L C 2.311 179.125 176.870 -0.094 0.000 1.134 236 L CA 0.654 55.523 54.840 0.048 0.000 0.807 236 L CB -0.256 41.865 42.059 0.103 0.000 0.927 236 L HN 0.204 nan 8.230 nan 0.000 0.447 237 Q N -0.357 119.247 119.800 -0.327 0.000 2.050 237 Q HA -0.208 4.119 4.340 -0.023 0.000 0.202 237 Q C 2.444 178.135 176.000 -0.515 0.000 0.980 237 Q CA 2.119 57.411 55.803 -0.853 0.000 0.840 237 Q CB -0.168 28.057 28.738 -0.855 0.000 0.898 237 Q HN 0.612 nan 8.270 nan 0.000 0.424 238 S N 0.305 115.857 115.700 -0.246 0.000 2.436 238 S HA -0.011 4.445 4.470 -0.023 0.000 0.228 238 S C 1.982 176.537 174.600 -0.075 0.000 1.014 238 S CA 0.398 58.521 58.200 -0.128 0.000 0.950 238 S CB -0.345 62.802 63.200 -0.088 0.000 0.784 238 S HN 0.234 nan 8.310 nan 0.000 0.504 239 L N 0.648 121.828 121.223 -0.071 0.000 2.056 239 L HA 0.010 4.336 4.340 -0.023 0.000 0.207 239 L C 2.591 179.484 176.870 0.038 0.000 1.078 239 L CA 1.148 55.923 54.840 -0.108 0.000 0.749 239 L CB -0.674 41.301 42.059 -0.140 0.000 0.901 239 L HN 0.298 nan 8.230 nan 0.000 0.433 240 L N -0.714 120.633 121.223 0.206 0.000 2.093 240 L HA -0.204 4.122 4.340 -0.023 0.000 0.208 240 L C 2.522 179.556 176.870 0.274 0.000 1.085 240 L CA 0.648 55.700 54.840 0.354 0.000 0.755 240 L CB -0.338 41.997 42.059 0.460 0.000 0.904 240 L HN 0.220 nan 8.230 nan 0.000 0.435 241 L N -0.815 120.540 121.223 0.220 0.000 2.093 241 L HA -0.162 4.164 4.340 -0.023 0.000 0.208 241 L C 2.567 179.506 176.870 0.115 0.000 1.085 241 L CA 1.603 56.564 54.840 0.201 0.000 0.755 241 L CB -0.318 41.846 42.059 0.175 0.000 0.904 241 L HN 0.085 nan 8.230 nan 0.000 0.435 242 S N -0.371 115.366 115.700 0.062 0.000 2.382 242 S HA -0.118 4.338 4.470 -0.023 0.000 0.228 242 S C 2.068 176.695 174.600 0.044 0.000 1.027 242 S CA 1.027 59.240 58.200 0.021 0.000 0.991 242 S CB -0.494 62.680 63.200 -0.044 0.000 0.823 242 S HN 0.646 nan 8.310 nan 0.000 0.469 243 A N 1.158 124.034 122.820 0.092 0.000 1.969 243 A HA -0.136 4.171 4.320 -0.023 0.000 0.218 243 A C 2.087 179.742 177.584 0.118 0.000 1.169 243 A CA 1.498 53.621 52.037 0.144 0.000 0.635 243 A CB -0.587 18.604 19.000 0.319 0.000 0.810 243 A HN 0.561 nan 8.150 nan 0.000 0.445 244 Q N -0.253 119.620 119.800 0.123 0.000 2.046 244 Q HA -0.118 4.209 4.340 -0.023 0.000 0.200 244 Q C 1.882 177.927 176.000 0.074 0.000 0.975 244 Q CA 1.713 57.575 55.803 0.098 0.000 0.836 244 Q CB -0.244 28.564 28.738 0.117 0.000 0.896 244 Q HN 0.668 nan 8.270 nan 0.000 0.428 245 I N 0.738 121.350 120.570 0.070 0.000 2.454 245 I HA -0.192 3.965 4.170 -0.023 0.000 0.254 245 I C 1.751 177.891 176.117 0.039 0.000 1.156 245 I CA 1.559 62.889 61.300 0.051 0.000 1.433 245 I CB -0.093 37.933 38.000 0.044 0.000 1.082 245 I HN 0.385 nan 8.210 nan 0.000 0.432 246 T N -2.555 112.023 114.554 0.040 0.000 3.134 246 T HA 0.341 4.678 4.350 -0.023 0.000 0.260 246 T C 1.302 176.024 174.700 0.036 0.000 1.027 246 T CA 0.181 62.300 62.100 0.032 0.000 0.913 246 T CB 0.363 69.246 68.868 0.023 0.000 1.046 246 T HN 0.447 nan 8.240 nan 0.000 0.553 247 G N 2.212 111.037 108.800 0.042 0.000 2.283 247 G HA2 -0.283 3.664 3.960 -0.023 0.000 0.280 247 G HA3 -0.283 3.664 3.960 -0.023 0.000 0.280 247 G C 0.050 174.976 174.900 0.042 0.000 1.029 247 G CA 0.396 45.518 45.100 0.038 0.000 0.840 247 G HN 0.613 nan 8.290 nan 0.000 0.505 248 M N 0.066 119.703 119.600 0.062 0.000 2.226 248 M HA 0.284 4.750 4.480 -0.023 0.000 0.324 248 M C 0.776 177.111 176.300 0.059 0.000 1.112 248 M CA 0.492 55.837 55.300 0.076 0.000 1.176 248 M CB 0.604 33.286 32.600 0.136 0.000 1.430 248 M HN 0.097 nan 8.290 nan 0.000 0.462 249 T N 2.464 117.045 114.554 0.045 0.000 2.767 249 T HA 0.496 4.833 4.350 -0.023 0.000 0.288 249 T C -0.492 174.202 174.700 -0.010 0.000 0.963 249 T CA -0.723 61.381 62.100 0.008 0.000 1.019 249 T CB 0.529 69.396 68.868 -0.002 0.000 0.923 249 T HN 0.530 nan 8.240 nan 0.000 0.468 250 V N 1.584 121.460 119.914 -0.063 0.000 2.815 250 V HA 0.864 4.971 4.120 -0.023 0.000 0.314 250 V C -0.287 175.695 176.094 -0.186 0.000 1.064 250 V CA -0.669 61.536 62.300 -0.158 0.000 0.952 250 V CB 2.160 33.845 31.823 -0.230 0.000 1.020 250 V HN 0.732 nan 8.190 nan 0.000 0.439 251 T N 5.289 119.705 114.554 -0.229 0.000 2.809 251 T HA 0.640 4.977 4.350 -0.023 0.000 0.284 251 T C -0.344 174.197 174.700 -0.265 0.000 0.992 251 T CA -0.044 61.934 62.100 -0.203 0.000 0.957 251 T CB 0.818 69.600 68.868 -0.143 0.000 0.942 251 T HN 0.652 nan 8.240 nan 0.000 0.439 252 I N 3.570 123.963 120.570 -0.295 0.000 2.336 252 I HA 0.373 4.530 4.170 -0.023 0.000 0.292 252 I C 0.207 176.183 176.117 -0.235 0.000 0.991 252 I CA -0.730 60.348 61.300 -0.370 0.000 1.227 252 I CB 1.268 38.888 38.000 -0.634 0.000 1.366 252 I HN 0.304 nan 8.210 nan 0.000 0.466 253 K N 4.392 124.701 120.400 -0.152 0.000 2.265 253 K HA 0.625 4.931 4.320 -0.023 0.000 0.267 253 K C -0.525 176.049 176.600 -0.043 0.000 0.994 253 K CA -0.452 55.784 56.287 -0.085 0.000 0.860 253 K CB 1.963 34.430 32.500 -0.055 0.000 1.099 253 K HN 0.545 nan 8.250 nan 0.000 0.448 254 T N 0.904 115.429 114.554 -0.049 0.000 2.957 254 T HA 0.179 4.515 4.350 -0.023 0.000 0.336 254 T C -0.315 174.367 174.700 -0.031 0.000 1.462 254 T CA -0.691 61.393 62.100 -0.027 0.000 1.073 254 T CB 1.117 69.973 68.868 -0.020 0.000 1.319 254 T HN 0.651 nan 8.240 nan 0.000 0.485 255 N N 1.293 119.984 118.700 -0.015 0.000 2.446 255 N HA 0.225 4.951 4.740 -0.023 0.000 0.179 255 N C 0.867 176.388 175.510 0.018 0.000 1.054 255 N CA 0.376 53.427 53.050 0.003 0.000 0.905 255 N CB 0.237 38.732 38.487 0.013 0.000 0.973 255 N HN 0.601 nan 8.380 nan 0.000 0.448 256 A N 0.515 123.323 122.820 -0.021 0.000 3.260 256 A HA 0.187 4.493 4.320 -0.023 0.000 0.268 256 A C -0.055 177.370 177.584 -0.264 0.000 1.491 256 A CA -0.379 51.618 52.037 -0.066 0.000 1.181 256 A CB -0.550 18.391 19.000 -0.099 0.000 1.137 256 A HN 0.375 nan 8.150 nan 0.000 0.642 257 c N 2.859 121.409 118.600 -0.083 0.000 2.756 257 c HA 0.544 5.100 4.570 -0.023 0.000 0.504 257 c C 0.157 174.239 174.090 -0.012 0.000 1.028 257 c CA -0.153 56.123 56.329 -0.089 0.000 1.167 257 c CB -2.611 39.878 42.510 -0.035 0.000 1.444 257 c HN 0.834 nan 8.230 nan 0.000 0.577 258 H N 0.485 119.561 119.070 0.009 0.000 3.042 258 H HA 0.440 4.983 4.556 -0.022 0.000 0.346 258 H C -0.719 174.630 175.328 0.036 0.000 1.294 258 H CA -0.950 55.109 56.048 0.018 0.000 1.141 258 H CB -0.125 29.652 29.762 0.025 0.000 1.872 258 H HN 0.121 nan 8.280 nan 0.000 0.541 259 N N 0.502 119.310 118.700 0.180 0.000 2.357 259 N HA 0.229 4.955 4.740 -0.023 0.000 0.257 259 N C 1.332 176.976 175.510 0.224 0.000 1.250 259 N CA 2.175 55.309 53.050 0.140 0.000 0.862 259 N CB 0.809 39.367 38.487 0.118 0.000 1.066 259 N HN 1.110 nan 8.380 nan 0.000 0.468 260 G N 0.787 109.689 108.800 0.171 0.000 2.225 260 G HA2 -0.227 3.719 3.960 -0.023 0.000 0.254 260 G HA3 -0.227 3.719 3.960 -0.023 0.000 0.254 260 G C 0.566 175.652 174.900 0.309 0.000 0.988 260 G CA 0.195 45.442 45.100 0.245 0.000 0.625 260 G HN 0.875 nan 8.290 nan 0.000 0.527 261 G N 0.331 109.120 108.800 -0.018 0.000 2.594 261 G HA2 0.629 4.575 3.960 -0.023 0.000 0.243 261 G HA3 0.629 4.575 3.960 -0.023 0.000 0.243 261 G C 0.651 175.458 174.900 -0.156 0.000 1.229 261 G CA 0.608 45.572 45.100 -0.226 0.000 0.843 261 G HN 1.230 nan 8.290 nan 0.000 0.578 262 G N -0.885 107.694 108.800 -0.367 0.000 2.462 262 G HA2 0.775 4.722 3.960 -0.023 0.000 0.319 262 G HA3 0.775 4.722 3.960 -0.023 0.000 0.319 262 G C -0.906 173.793 174.900 -0.336 0.000 1.171 262 G CA -0.630 43.917 45.100 -0.921 0.000 0.920 262 G HN 1.070 nan 8.290 nan 0.000 0.499 263 F N -1.852 117.811 119.950 -0.479 0.000 2.711 263 F HA 0.682 5.198 4.527 -0.019 0.000 0.313 263 F C 0.398 176.086 175.800 -0.187 0.000 1.141 263 F CA -0.520 57.324 58.000 -0.260 0.000 0.941 263 F CB 1.696 40.572 39.000 -0.207 0.000 1.349 263 F HN 0.550 nan 8.300 nan 0.000 0.464 264 S N -1.983 113.688 115.700 -0.049 0.000 2.617 264 S HA 0.324 4.780 4.470 -0.023 0.000 0.278 264 S C -0.518 174.144 174.600 0.104 0.000 1.082 264 S CA -0.269 57.877 58.200 -0.091 0.000 1.228 264 S CB -0.228 62.924 63.200 -0.079 0.000 1.130 264 S HN 0.667 nan 8.310 nan 0.000 0.621 265 E N 1.693 121.998 120.200 0.176 0.000 2.134 265 E HA 0.634 4.970 4.350 -0.023 0.000 0.278 265 E C -1.412 175.222 176.600 0.057 0.000 0.959 265 E CA -0.673 55.786 56.400 0.099 0.000 0.783 265 E CB 2.136 31.858 29.700 0.036 0.000 1.095 265 E HN 0.199 nan 8.360 nan 0.000 0.399 266 V N 4.240 124.134 119.914 -0.033 0.000 2.760 266 V HA 0.421 4.528 4.120 -0.023 0.000 0.309 266 V C -0.370 175.497 176.094 -0.378 0.000 1.077 266 V CA -0.786 61.350 62.300 -0.274 0.000 0.910 266 V CB 1.816 33.379 31.823 -0.433 0.000 1.008 266 V HN 0.603 nan 8.190 nan 0.000 0.424 267 I N 3.879 124.214 120.570 -0.391 0.000 2.377 267 I HA 0.505 4.661 4.170 -0.023 0.000 0.293 267 I C -1.143 174.759 176.117 -0.357 0.000 0.987 267 I CA -0.235 60.916 61.300 -0.247 0.000 1.185 267 I CB 1.482 39.412 38.000 -0.117 0.000 1.341 267 I HN 0.445 nan 8.210 nan 0.000 0.455 268 F N 5.614 125.565 119.950 0.003 0.000 2.411 268 F HA 0.573 5.086 4.527 -0.023 0.000 0.352 268 F C 0.499 176.299 175.800 0.000 0.000 1.123 268 F CA -0.501 57.501 58.000 0.003 0.000 1.044 268 F CB 1.102 40.109 39.000 0.012 0.000 1.135 268 F HN 0.342 nan 8.300 nan 0.000 0.461 269 R N 0.000 120.587 120.500 0.144 0.000 2.786 269 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 269 R CA 0.000 56.151 56.100 0.086 0.000 0.921 269 R CB 0.000 30.323 30.300 0.038 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535